N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 521909
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(c2cc(C(=O)NC3CC4(OCC3)CCOCC4)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H21N5O3/c23-16(13-1-5-18-15(9-13)22-11-19-20-12-22)21-14-2-6-25-17(10-14)3-7-24-8-4-17/h1,5,9,11-12,14H,2-4,6-8,10H2,(H,21,23)
• InChIKey: KGPAPCIMMSLHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6436615
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.92712975
• LogD (pH = 7.4): -0.9268032
• Log P: -0.926799
• Molar Refractivity: 103.1949 cm^3
• Polarizability: 34.373642 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.78
• LOG S: -3.04
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 3